4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid

C24H14ClF3N2O3 — CID 73295938

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C24H14ClF3N2O3/c25-14-4-1-3-13(11-7-8-11)19(14)23(31)30-18-6-2-5-15(26)21(18)22(29-30)20-16(27)9-12(24(32)33)10-17(20)28/h1-6,9-11H,7-8H2,(H,32,33)
InChIKeyRUPATPKYIMISQN-UHFFFAOYSA-N
MW470.83 g/mol
LogP6.04
Rot. Bonds4

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid (PubChem CID 73295938) has the molecular formula C24H14ClF3N2O3 and a molecular weight of 470.83 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid
PubChem CID73295938
Molecular FormulaC24H14ClF3N2O3
Molecular Weight470.83 g/mol
Exact Mass470.06
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C24H14ClF3N2O3/c25-14-4-1-3-13(11-7-8-11)19(14)23(31)30-18-6-2-5-15(26)21(18)22(29-30)20-16(27)9-12(24(32)33)10-17(20)28/h1-6,9-11H,7-8H2,(H,32,33)
InChIKeyRUPATPKYIMISQN-UHFFFAOYSA-N
XLogP6.04
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.83
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid
CID 68159303
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
4-[1-(2,6-Dichlorobenzoyl)indazol-3-yl]benzoic acid
CID 60162553
4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-2-hydroxybenzoic acid
CID 68278907
Sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoate
CID 68279056
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 68279071
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293431
3-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920230
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235
2-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920270
4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoic acid
CID 117972738
US10221142, Example 12A-A
CID 122458016

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid (CID 73295938) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)c(F)c1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid?
The InChIKey is RUPATPKYIMISQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N2O3/c25-14-4-1-3-13(11-7-8-11)19(14)23(31)30-18-6-2-5-15(26)21(18)22(29-30)20-16(27)9-12(24(32)33)10-17(20)28/h1-6,9-11H,7-8H2,(H,32,33).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid has a molecular weight of 470.83 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 73295938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).